LAMMPS (29 Jun 2012)
# SiO2 for COMB potential

units		metal
atom_style	charge

read_data  	data.comb
  triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
  32400 atoms

mass		1 28.0855
group    	type1 type 1
10800 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
mass		2 16.00
group    	type2 type 2
21600 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

pair_style	comb
pair_coeff	* * ffield.comb Si O
neighbor	0.5 bin
neigh_modify	every 10 delay 0 check yes 

timestep        0.0002

thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
thermo_modify	norm yes
velocity  	all create 300.0 3482028
fix		1 all nvt temp 300.0 300.0 0.1
fix  		2 all qeq/comb 10 0.001 file fq.out

thermo   	10
run    		100
Memory usage per processor = 95.0552 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Press Volume 
       0          300    -6.800513   -6.8392899    4.6301362   -11.469426    2.8887101    -1.444355    14558.344    462016.62 
      10    271.62515   -6.8007192   -6.8358285    4.6332165   -11.469045    2.8882392   -1.4441196    14514.953    462016.62 
      20    238.98408   -6.8009297   -6.8318199    4.6310324   -11.462852    2.8879087   -1.4439543    13651.411    462016.62 
      30     210.3787   -6.8010518   -6.8282445    4.6294419   -11.457686    2.8878659   -1.4439329    12043.903    462016.62 
      40     193.1516   -6.8010917   -6.8260577    4.6290792   -11.455137    2.8882154   -1.4441076    9835.5857    462016.62 
      50    191.94742   -6.8010622   -6.8258726     4.630419   -11.456292    2.8890872   -1.4445436    6942.5175    462016.62 
      60    207.61185    -6.800982   -6.8278171      4.63437   -11.462187    2.8904146   -1.4452072    3246.4843    462016.62 
      70    236.98233   -6.8008686      -6.8315    4.6406466   -11.472147    2.8920875   -1.4460437    -1291.732    462016.62 
      80    273.85158    -6.800735   -6.8361321    4.6488576    -11.48499     2.894141   -1.4470705   -6592.9936    462016.62 
      90    310.76808   -6.8006054   -6.8407741    4.6597903   -11.500564    2.8962597   -1.4481298   -12439.324    462016.62 
     100    340.98434   -6.8004987    -6.844573      4.67158   -11.516153    2.8982813   -1.4491406   -18618.072    462016.62 
Loop time of 648.075 on 1 procs for 100 steps with 32400 atoms

Pair  time (%) = 151.932 (23.4435)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0529873 (0.00817611)
Outpt time (%) = 0.0037415 (0.000577325)
Other time (%) = 496.087 (76.5477)

Nlocal:    32400 ave 32400 max 32400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    42400 ave 42400 max 42400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.85289e+07 ave 1.85289e+07 max 1.85289e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18528904
Ave neighs/atom = 571.88
Neighbor list builds = 0
Dangerous builds = 0
